| dc.contributor.author |
Manohar, Prashant Uday |
|
| dc.date.accessioned |
2025-07-29T10:25:07Z |
|
| dc.date.available |
2025-07-29T10:25:07Z |
|
| dc.date.issued |
2025-01 |
|
| dc.identifier.uri |
https://arxiv.org/abs/2501.07159 |
|
| dc.identifier.uri |
http://dspace.bits-pilani.ac.in:8080/jspui/handle/123456789/19102 |
|
| dc.description.abstract |
We present our computational implementation of the equation-of-motion (EOM) coupled-cluster (CC) singles, doubles, and triples (SDT) method for computing doubly ionized (DIP) and two-electron attached (DEA) states within Q-CHEM. These variants have been implemented within both the (conventional) double precision (DP) and the single precision (SP) algorithms and will be available in the upcoming major release of {\sl Q-CHEM}. We present here the programmable expressions and some pilot application of for DIP and DEA EOM-CCSDT. |
en_US |
| dc.language.iso |
en |
en_US |
| dc.subject |
Chemistry |
en_US |
| dc.subject |
Equation-of-motion coupled-cluster (EOM-CC) |
en_US |
| dc.subject |
EOM-CCSDT |
en_US |
| dc.subject |
Doubly ionized states (DIP) |
en_US |
| dc.title |
Equation-of-motion coupled-cluster singles, doubles and(full) triples for doubly ionized and two-electron-attached states: a computational implementation |
en_US |
| dc.type |
Preprint |
en_US |